6-methoxypyridine-3-carbaldehyde

• ChemBase ID: 21399
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(ccc(cn1)C=O)OC
• Canonical SMILES: O=Cc1ccc(nc1)OC
• InChI: InChI=1S/C7H7NO2/c1-10-7-3-2-6(5-9)4-8-7/h2-5H,1H3
• InChIKey: CTAIEPPAOULMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-methoxypyridine-3-carbaldehyde
• Synonyms: 6-methoxypyridine-3-carbaldehyde; 6-Methoxypyridine-3-carboxaldehyde; 6-Methoxy-3-nicotinaldehyde; 6-Methoxy-3-pyridinecarboxaldehyde; 2-Methoxypyridine-5-carboxaldehyde; 2-Methoxypyridine-5-carboxaldehyde; 5-Formyl-2-methoxypyridine; 6-Methoxypyridine-3-carboxaldehyde; 6-Methoxynicotinaldehyde; 6-Methoxy-pyridine-3-carbaldehyde; 6-甲氧基吡啶-3-甲醛; 6-甲氧基吡啶-3-甲醛; 6-甲氧基-3-吡啶甲醛

Database IDs

• CAS Number: 65873-72-5
• MDL Number: MFCD02683446
• PubChem SID: 24877936; 160984706
• PubChem CID: 3364576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9048035
• LogD (pH = 7.4): 0.9048613
• Log P: 0.904862
• Molar Refractivity: 37.2618 cm^3
• Polarizability: 13.861835 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 51-54 °C(lit.); 51-54°C
• Flash Point: 107°C(225°F)
• Hydrophobicity(logP): 1.199

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7NO2

DETAILS

Sigma Aldrich - 533068

Application
An intermediate for the synthesis of the somatostatic sst3 receptor.
Substrate used in a synthesis of flavanones via an L-proline-catalyzed condensation with o-hydroxyarylketones.1
Packaging
1, 5, 25 g in glass bottle